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Target
Aldo-keto reductase family 1 member C1
Ligand
BDBM26269
Substrate
BDBM26270
Meas. Tech.
Assay of Enzyme Activity
pH
7.4±n/a
Temperature
298.15±n/a K
Ki
5.9±0.8 nM
Citation
 Dhagat, U; Endo, S; Sumii, R; Hara, A; El-Kabbani, O Selectivity determinants of inhibitor binding to human 20alpha-hydroxysteroid dehydrogenase: crystal structure of the enzyme in ternary complex with coenzyme and the potent inhibitor 3,5-dichlorosalicylic acid. J Med Chem 51:4844-8 (2008) [PubMed]  Article 
Target
Name:
Aldo-keto reductase family 1 member C1
Synonyms:
20-alpha-HSD | 20-alpha-Hydroxysteroid Dehydrogenase (AKR1C1) | AK1C1_HUMAN | AKR1C1 | Aldo-keto reductase family 1 member C1 (AK1C1) | Aldo-keto reductase family 1 member C1 (AK1C1a) | Aldo-keto reductase family 1 member C1 (AKR1C1) | Chlordecone reductase homolog HAKRC | DDH | DDH1 | High-affinity hepatic bile acid-binding protein | Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
Type:
Enzyme
Mol. Mass.:
36793.97
Organism:
Homo sapiens (Human)
Description:
Recombinant AKR1C1 enzyme was expressed in E. coli.
Residue:
323
Sequence:
MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY
  
Inhibitor
Name:
BDBM26269
Synonyms:
3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichlorosalicylic acid | CHEMBL449129
Type:
Small organic molecule
Emp. Form.:
C7H4Cl2O3
Mol. Mass.:
207.011
SMILES:
OC(=O)c1cc(Cl)cc(Cl)c1O
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM26270
Synonyms:
(1S,2S,5R,7R,10R,11S,14S,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol | 5Beta-pregnane-3alpha,20alpha-diol | pregnanediol
Type:
Steroid
Emp. Form.:
C21H36O2
Mol. Mass.:
320.5093
SMILES:
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)O
Structure:
Search PDB for entries with ligand similarity: